L-Ornithine (C5 H12 N2 O2)
bmst000194 Theoretical Data
Entry STAR file: bmst000194.str
Generated Data for: L-Ornithine
BMRB Entry DOI: doi:10.13018/BMST000194
PDB file: bmst000194
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Natural Isotopic formula weight: 132.1609800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 39.551 |
| 2 | C2 | 58.830 |
| 3 | C3 | 34.882 |
| 4 | C4 | 31.755 |
| 5 | C5 | 46.885 |
| 6 | N6 | 37.530 |
| 7 | C7 | 188.495 |
| 8 | H10 | 2.229 |
| 9 | H11 | 0.731 |
| 10 | H12 | 4.386 |
| 11 | H13 | 2.204 |
| 12 | H14 | 2.963 |
| 13 | H15 | 2.611 |
| 14 | H16 | 2.987 |
| 15 | H17 | 3.703 |
| 16 | H18 | 3.533 |
| 17 | H19 | 0.851 |
| 18 | H20 | 0.337 |
| 19 | H21 | 6.460 |
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773